[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate

C24H21N3O3 — CID 4027287

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(Cn3nnc4ccccc43)cc2)cc1C
InChIInChI=1S/C24H21N3O3/c1-16-7-10-20(13-17(16)2)23(28)15-30-24(29)19-11-8-18(9-12-19)14-27-22-6-4-3-5-21(22)25-26-27/h3-13H,14-15H2,1-2H3
InChIKeyMGZGOIVERPUHRS-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.14
Rot. Bonds6

About [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate

[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate (PubChem CID 4027287) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate
PubChem CID4027287
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(Cn3nnc4ccccc43)cc2)cc1C
InChIInChI=1S/C24H21N3O3/c1-16-7-10-20(13-17(16)2)23(28)15-30-24(29)19-11-8-18(9-12-19)14-27-22-6-4-3-5-21(22)25-26-27/h3-13H,14-15H2,1-2H3
InChIKeyMGZGOIVERPUHRS-UHFFFAOYSA-N
XLogP4.14
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate
CID 126188745
4-(benzotriazol-1-ylmethyl)-N-(2-methylphenyl)benzamide
CID 8872279
[4-(benzotriazol-1-ylmethyl)phenyl] acetate
CID 89269393
methyl (2R)-2-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-hydroxypropanoate
CID 9085092
4-(benzotriazol-1-ylmethyl)-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 9088736
4-(benzotriazol-1-ylmethyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 43060750
4-(benzotriazol-1-ylmethyl)benzenecarboximidamide;hydrochloride
CID 82253488
4-(benzotriazol-1-ylmethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzamide
CID 43061015
4-(benzotriazol-1-ylmethyl)-N-[2-(methanesulfonamido)ethyl]benzamide
CID 36907384
[(1S)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-(benzotriazol-1-ylmethyl)benzoate
CID 126190169
1-[(4-chloro-3-methoxyphenyl)methyl]benzotriazole
CID 90392764
4-(benzotriazol-1-ylmethyl)-2-methoxyphenol
CID 6498136

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate (CID 4027287) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate is Cc1ccc(C(=O)COC(=O)c2ccc(Cn3nnc4ccccc43)cc2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate?
The InChIKey is MGZGOIVERPUHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-16-7-10-20(13-17(16)2)23(28)15-30-24(29)19-11-8-18(9-12-19)14-27-22-6-4-3-5-21(22)25-26-27/h3-13H,14-15H2,1-2H3.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate has a molecular weight of 399.45 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate is sourced from PubChem (CID 4027287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).